70637025
  -OEChem-05062413512D

 61 61  0     1  0  0  0  0  0999 V2000
   12.7577   -2.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9098   -4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617    4.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7297    4.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -3.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9976   -1.8529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1886   -2.4407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8066   -2.4407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4976   -3.3917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4976   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9976   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8637   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2376   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8637    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944   -2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7297    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5434   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7297    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5957    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5957    3.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452   -1.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0916   -1.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036   -1.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   -3.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4328   -4.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041   -3.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7856   -0.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870   -0.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0757   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4742   -0.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087   -1.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2185   -2.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6516    1.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2531    0.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1620   -4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6233   -3.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    0.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3403    1.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344   -1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -2.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5176    2.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1191    2.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091   -3.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -3.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402   -2.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -2.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078    2.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2063    2.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -4.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -3.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -2.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -2.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -4.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004   -4.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 37  1  0  0  0  0
  9  2  1  1  0  0  0
  2 40  1  0  0  0  0
  3 24  1  0  0  0  0
  3 60  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  1  0  0  0  0
  5 61  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  1  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  3  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAIACAAAAgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAFwAAIAAPIyOCOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>S</I>)-3,5-dihydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_NAME>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-(8-oxidanyloct-1-enyl)cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O5/c21-14-10-6-2-1-3-7-11-16-17(19(23)15-18(16)22)12-8-4-5-9-13-20(24)25/h7,11,16-19,21-23H,1-6,8-10,12-15H2,(H,24,25)/t16-,17-,18-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJRDILZBNUHQTE-MKXGPGLRSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
356.25627424

> <PUBCHEM_MOLECULAR_FORMULA>
C20H36O5

> <PUBCHEM_MOLECULAR_WEIGHT>
356.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C1O)C=CCCCCCCO)CCCCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)C=CCCCCCCO)CCCCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.25627424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
13  15  1
9  2  5
6  11  5
7  13  6

$$$$